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Article Dans Une Revue Journal of Physical Chemistry B Année : 2019

Molecular dynamics simulation of the capillary leveling of a glass-forming liquid

Kostas Karatasos
  • Fonction : Auteur
Thomas Salez

Résumé

Motivated by recent experimental studies probing i) the existence of a mobile layer at the free surface of glasses, and ii) the capillary leveling of polymer nanofilms, we study the evolution of square-wave patterns at the free surface of a generic glass-forming binary Lennard-Jones mixture over a wide temperature range, by means of molecular dynamics simulations. The pattern’s amplitude is monitored and the associated decay rate is extracted. The evolution of the latter as a function of temperature exhibits a crossover between two distinct behaviours, over a temperature range typically bounded by the glass-transition temperature and the mode-coupling critical temperature. Layer-resolved analysis of the film particles’ mean-squared displacements further shows that diffusion at the surface is considerably faster than in the bulk, below the glass-transition temperature. The diffusion coefficient of the surface particles is larger than its bulk counterpart by a factor that reaches 105 at the lowest temperature studied. This factor decreases upon heating, in agreement with recent experimental studies.
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Dates et versions

hal-01909064 , version 1 (30-10-2018)
hal-01909064 , version 2 (26-02-2019)
hal-01909064 , version 3 (28-08-2019)
hal-01909064 , version 4 (16-09-2019)

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Ioannis Tanis, Kostas Karatasos, Thomas Salez. Molecular dynamics simulation of the capillary leveling of a glass-forming liquid. Journal of Physical Chemistry B, 2019, 123, pp.8543. ⟨10.1021/acs.jpcb.9b05909⟩. ⟨hal-01909064v4⟩
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